4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C22H19ClN2O4S — CID 58905340

About 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58905340) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 58905340
• Molecular Formula: C22H19ClN2O4S
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.08
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: CSc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C22H19ClN2O4S/c1-13(14-6-8-15(9-7-14)22(27)28)25-20(26)19-10-16(23)12-24-21(19)29-17-4-3-5-18(11-17)30-2/h3-13H,1-2H3,(H,25,26)(H,27,28)/t13-/m0/s1
• InChIKey: OTWPAAHXJMIVKS-ZDUSSCGKSA-N
• XLogP: 5.44
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 58905340) is 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is CSc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is OTWPAAHXJMIVKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-13(14-6-8-15(9-7-14)22(27)28)25-20(26)19-10-16(23)12-24-21(19)29-17-4-3-5-18(11-17)30-2/h3-13H,1-2H3,(H,25,26)(H,27,28)/t13-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 442.92 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).